N-(diaminomethylidene)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-2H-chromene-6-carboxamide

C17H18N4O2S — CID 58407474

IUPACN-(diaminomethylidene)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-2H-chromene-6-carboxamide
SMILESCc1nc(C)c(C2=CC(C)Oc3ccc(C(=O)N=C(N)N)cc32)s1
InChIInChI=1S/C17H18N4O2S/c1-8-6-13(15-9(2)20-10(3)24-15)12-7-11(4-5-14(12)23-8)16(22)21-17(18)19/h4-8H,1-3H3,(H4,18,19,21,22)
InChIKeyDQTKLOAYAUBBHK-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.39
Rot. Bonds2

About N-(diaminomethylidene)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-2H-chromene-6-carboxamide

N-(diaminomethylidene)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-2H-chromene-6-carboxamide (PubChem CID 58407474) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-2H-chromene-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-2H-chromene-6-carboxamide
PubChem CID58407474
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN-(diaminomethylidene)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-2H-chromene-6-carboxamide
SMILESCc1nc(C)c(C2=CC(C)Oc3ccc(C(=O)N=C(N)N)cc32)s1
InChIInChI=1S/C17H18N4O2S/c1-8-6-13(15-9(2)20-10(3)24-15)12-7-11(4-5-14(12)23-8)16(22)21-17(18)19/h4-8H,1-3H3,(H4,18,19,21,22)
InChIKeyDQTKLOAYAUBBHK-UHFFFAOYSA-N
XLogP2.39
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxy-4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]benzamide
CID 137635271
4-[2-[(3-Methoxyphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzamide
CID 137647647
[4-Ethoxy-2-(4-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 71666500
4-ethoxy-N-{2-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl}benzamide
CID 7222807
N-{2-[2-(4-Fluorophenyl)-4-methyl-1,3-thiazol-5-YL]ethyl}-4-(propan-2-yloxy)benzamide
CID 7518070
N-(4-tert-butyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 166629353
4-butoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3901262
4-methoxy-N-{2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl}benzamide
CID 6624229
N-(2-(2-(3-fluorophenyl)-4-methylthiazol-5-yl)ethyl)-4-isopropoxybenzamide
CID 7518146
5-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 132014746
1-(4-Ethoxy-3-methylphenyl)-2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone;methoxyethane
CID 142147828
4-[[4-Ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzamide
CID 143650771

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-2H-chromene-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-2H-chromene-6-carboxamide (CID 58407474) is N-(diaminomethylidene)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-2H-chromene-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-2H-chromene-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-2H-chromene-6-carboxamide is Cc1nc(C)c(C2=CC(C)Oc3ccc(C(=O)N=C(N)N)cc32)s1.
What is the InChIKey of N-(diaminomethylidene)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-2H-chromene-6-carboxamide?
The InChIKey is DQTKLOAYAUBBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-8-6-13(15-9(2)20-10(3)24-15)12-7-11(4-5-14(12)23-8)16(22)21-17(18)19/h4-8H,1-3H3,(H4,18,19,21,22).
What are the key properties of N-(diaminomethylidene)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-2H-chromene-6-carboxamide?
N-(diaminomethylidene)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-2H-chromene-6-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-2H-chromene-6-carboxamide is sourced from PubChem (CID 58407474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).