N-(diaminomethylidene)-2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide;1-methylpyrazole;2-methyl-3H-pyrrole;molecular iodine;2-phenyl-1,3-oxazole

C35H38I2N10O2S — CID 90988244

IUPACN-(diaminomethylidene)-2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide;1-methylpyrazole;2-methyl-3H-pyrrole;molecular iodine;2-phenyl-1,3-oxazole
SMILESCC1=NC=CC1.Cc1nc(-c2ccc(CCn3ccnc3)cc2)sc1C(=O)N=C(N)N.Cn1cccn1.II.c1ccc(-c2ncco2)cc1
InChIInChI=1S/C17H18N6OS.C9H7NO.C5H7N.C4H6N2.I2/c1-11-14(15(24)22-17(18)19)25-16(21-11)13-4-2-12(3-5-13)6-8-23-9-7-20-10-23;1-2-4-8(5-3-1)9-10-6-7-11-9;1-5-3-2-4-6-5;1-6-4-2-3-5-6;1-2/h2-5,7,9-10H,6,8H2,1H3,(H4,18,19,22,24);1-7H;2,4H,3H2,1H3;2-4H,1H3;
InChIKeyCBWUDDAOIVWKGC-UHFFFAOYSA-N
MW916.63 g/mol
LogP7.87
Rot. Bonds6

About N-(diaminomethylidene)-2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide;1-methylpyrazole;2-methyl-3H-pyrrole;molecular iodine;2-phenyl-1,3-oxazole

N-(diaminomethylidene)-2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide;1-methylpyrazole;2-methyl-3H-pyrrole;molecular iodine;2-phenyl-1,3-oxazole (PubChem CID 90988244) has the molecular formula C35H38I2N10O2S and a molecular weight of 916.63 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide;1-methylpyrazole;2-methyl-3H-pyrrole;molecular iodine;2-phenyl-1,3-oxazole.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide;1-methylpyrazole;2-methyl-3H-pyrrole;molecular iodine;2-phenyl-1,3-oxazole
PubChem CID90988244
Molecular FormulaC35H38I2N10O2S
Molecular Weight916.63 g/mol
Exact Mass916.10
IUPAC NameN-(diaminomethylidene)-2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide;1-methylpyrazole;2-methyl-3H-pyrrole;molecular iodine;2-phenyl-1,3-oxazole
SMILESCC1=NC=CC1.Cc1nc(-c2ccc(CCn3ccnc3)cc2)sc1C(=O)N=C(N)N.Cn1cccn1.II.c1ccc(-c2ncco2)cc1
InChIInChI=1S/C17H18N6OS.C9H7NO.C5H7N.C4H6N2.I2/c1-11-14(15(24)22-17(18)19)25-16(21-11)13-4-2-12(3-5-13)6-8-23-9-7-20-10-23;1-2-4-8(5-3-1)9-10-6-7-11-9;1-5-3-2-4-6-5;1-6-4-2-3-5-6;1-2/h2-5,7,9-10H,6,8H2,1H3,(H4,18,19,22,24);1-7H;2,4H,3H2,1H3;2-4H,1H3;
InChIKeyCBWUDDAOIVWKGC-UHFFFAOYSA-N
XLogP7.87
TPSA168.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.63
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-N-methylidene-1,3-thiazole-5-carboxamide;1-methylpyrazole;molecular iodine;2-phenyl-1,3-oxazole
CID 91415746
2-Tert-butyl-4-(3,3-dimethylbutyl)furan;2-tert-butyl-5-(3,3-dimethylbutyl)furan;4-tert-butyl-1-(3,3-dimethylbutyl)imidazole;2-tert-butyl-4-(3,3-dimethylbutyl)-1,3-oxazole;4-tert-butyl-2-(3,3-dimethylbutyl)-1,3-oxazole;5-tert-butyl-2-(3,3-dimethylbutyl)-1,3-oxazole;3-tert-butyl-1-(3,3-dimethylbutyl)pyrazole;4-tert-butyl-1-(3,3-dimethylbutyl)pyrazole;3-tert-butyl-1-(3,3-dimethylbutyl)pyrrole;5-tert-butyl-2-(3,3-dimethylbutyl)-1,3-thiazole
CID 157806823
2-Tert-butyl-4-(3,3-dimethylbutyl)furan;2-tert-butyl-5-(3,3-dimethylbutyl)furan;4-tert-butyl-2-(3,3-dimethylbutyl)furan;4-tert-butyl-1-(3,3-dimethylbutyl)imidazole;2-tert-butyl-4-(3,3-dimethylbutyl)-1,3-oxazole;2-tert-butyl-5-(3,3-dimethylbutyl)-1,3-oxazole;4-tert-butyl-2-(3,3-dimethylbutyl)-1,3-oxazole;5-tert-butyl-2-(3,3-dimethylbutyl)-1,3-oxazole;3-tert-butyl-1-(3,3-dimethylbutyl)pyrazole;4-tert-butyl-1-(3,3-dimethylbutyl)pyrazole;3-tert-butyl-1-(3,3-dimethylbutyl)pyrrole;5-tert-butyl-2-(3,3-dimethylbutyl)-1,3-thiazole
CID 159973773
1-(2H-furan-2-id-3-yl)pyrazole;tetrakis(iridium);1-methyl-5-phenyl-4-pyrazol-1-yl-3H-pyrazol-3-ide;1-methyl-4-(4-phenylpyrrol-1-id-2-yl)imidazole;1-methyl-4-pyrazol-1-yl-5H-pyrazol-5-ide;2-(1-methyl-3H-pyrrol-3-id-4-yl)-5-phenyl-1,3-oxazole;1-(1-methyl-3H-pyrrol-3-id-4-yl)pyrazole;4-(3-phenylpyrazol-1-id-5-yl)-1,3-thiazole;4-(4-phenylpyrrol-1-id-2-yl)-1,3-oxazole
CID 160329752
2-(3H-furan-3-id-4-yl)-1-methyl-5-phenylimidazole;1-(2H-furan-2-id-3-yl)pyrazole;1-(3H-furan-3-id-2-yl)pyrazole;tris(iridium);1-methyl-2-(1-methyl-5-phenyl-3H-pyrrol-3-id-4-yl)imidazole;1-methyl-5-phenyl-4-pyrazol-1-yl-3H-pyrazol-3-ide;1-methyl-4-(4-phenylpyrrol-1-id-2-yl)imidazole;2-(1-methyl-5-phenyl-3H-pyrrol-3-id-4-yl)-1,3-thiazole;2-(1-methyl-3H-pyrrol-3-id-4-yl)-5-phenyl-1,3-oxazole;1-(1-methyl-3H-pyrrol-3-id-2-yl)pyrazole;bis(platinum(2+));5-pyrazol-1-yl-4H-1,3-oxazol-4-ide
CID 160611215
2-Tert-butyl-4-(3,3-dimethylbutyl)furan;2-tert-butyl-5-(3,3-dimethylbutyl)furan;4-tert-butyl-2-(3,3-dimethylbutyl)furan;4-tert-butyl-1-(3,3-dimethylbutyl)imidazole;2-tert-butyl-4-(3,3-dimethylbutyl)-1,3-oxazole;2-tert-butyl-5-(3,3-dimethylbutyl)-1,3-oxazole;3-tert-butyl-5-(3,3-dimethylbutyl)-1,2-oxazole;4-tert-butyl-2-(3,3-dimethylbutyl)-1,3-oxazole;5-tert-butyl-2-(3,3-dimethylbutyl)-1,3-oxazole;3-tert-butyl-1-(3,3-dimethylbutyl)pyrazole;4-tert-butyl-1-(3,3-dimethylbutyl)pyrazole;5-tert-butyl-2-(3,3-dimethylbutyl)-1,3-thiazole
CID 161710113

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide;1-methylpyrazole;2-methyl-3H-pyrrole;molecular iodine;2-phenyl-1,3-oxazole?
The IUPAC name of N-(diaminomethylidene)-2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide;1-methylpyrazole;2-methyl-3H-pyrrole;molecular iodine;2-phenyl-1,3-oxazole (CID 90988244) is N-(diaminomethylidene)-2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide;1-methylpyrazole;2-methyl-3H-pyrrole;molecular iodine;2-phenyl-1,3-oxazole.
What is the SMILES notation for N-(diaminomethylidene)-2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide;1-methylpyrazole;2-methyl-3H-pyrrole;molecular iodine;2-phenyl-1,3-oxazole?
The canonical SMILES for N-(diaminomethylidene)-2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide;1-methylpyrazole;2-methyl-3H-pyrrole;molecular iodine;2-phenyl-1,3-oxazole is CC1=NC=CC1.Cc1nc(-c2ccc(CCn3ccnc3)cc2)sc1C(=O)N=C(N)N.Cn1cccn1.II.c1ccc(-c2ncco2)cc1.
What is the InChIKey of N-(diaminomethylidene)-2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide;1-methylpyrazole;2-methyl-3H-pyrrole;molecular iodine;2-phenyl-1,3-oxazole?
The InChIKey is CBWUDDAOIVWKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS.C9H7NO.C5H7N.C4H6N2.I2/c1-11-14(15(24)22-17(18)19)25-16(21-11)13-4-2-12(3-5-13)6-8-23-9-7-20-10-23;1-2-4-8(5-3-1)9-10-6-7-11-9;1-5-3-2-4-6-5;1-6-4-2-3-5-6;1-2/h2-5,7,9-10H,6,8H2,1H3,(H4,18,19,22,24);1-7H;2,4H,3H2,1H3;2-4H,1H3;.
What are the key properties of N-(diaminomethylidene)-2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide;1-methylpyrazole;2-methyl-3H-pyrrole;molecular iodine;2-phenyl-1,3-oxazole?
N-(diaminomethylidene)-2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide;1-methylpyrazole;2-methyl-3H-pyrrole;molecular iodine;2-phenyl-1,3-oxazole has a molecular weight of 916.63 g/mol, XLogP of 7.87, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide;1-methylpyrazole;2-methyl-3H-pyrrole;molecular iodine;2-phenyl-1,3-oxazole is sourced from PubChem (CID 90988244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).