N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine

C28H26N6OS — CID 171350188

IUPACN-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1cccc(-c2csc(N/N=c3\c(/N=C/c4ccccc4)c(C)n(C)n3-c3ccccc3)n2)c1
InChIInChI=1S/C28H26N6OS/c1-20-26(29-18-21-11-6-4-7-12-21)27(34(33(20)2)23-14-8-5-9-15-23)31-32-28-30-25(19-36-28)22-13-10-16-24(17-22)35-3/h4-19H,1-3H3,(H,30,32)/b29-18+,31-27+
InChIKeySOMSLMPZZZUILA-JWQHVNSSSA-N
MW494.62 g/mol
LogP5.93
Rot. Bonds7

About N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine

N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 171350188) has the molecular formula C28H26N6OS and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine
PubChem CID171350188
Molecular FormulaC28H26N6OS
Molecular Weight494.62 g/mol
Exact Mass494.19
IUPAC NameN-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1cccc(-c2csc(N/N=c3\c(/N=C/c4ccccc4)c(C)n(C)n3-c3ccccc3)n2)c1
InChIInChI=1S/C28H26N6OS/c1-20-26(29-18-21-11-6-4-7-12-21)27(34(33(20)2)23-14-8-5-9-15-23)31-32-28-30-25(19-36-28)22-13-10-16-24(17-22)35-3/h4-19H,1-3H3,(H,30,32)/b29-18+,31-27+
InChIKeySOMSLMPZZZUILA-JWQHVNSSSA-N
XLogP5.93
TPSA68.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine (CID 171350188) is N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine is COc1cccc(-c2csc(N/N=c3\c(/N=C/c4ccccc4)c(C)n(C)n3-c3ccccc3)n2)c1.
What is the InChIKey of N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is SOMSLMPZZZUILA-JWQHVNSSSA-N. The full InChI is InChI=1S/C28H26N6OS/c1-20-26(29-18-21-11-6-4-7-12-21)27(34(33(20)2)23-14-8-5-9-15-23)31-32-28-30-25(19-36-28)22-13-10-16-24(17-22)35-3/h4-19H,1-3H3,(H,30,32)/b29-18+,31-27+.
What are the key properties of N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine?
N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 494.62 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 171350188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).