N-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide

C26H22ClN3O3S — CID 24533898

IUPACN-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(/C=C(\Cl)c2nnc(C(=O)NCc3ccccc3)s2)cc1OCc1ccccc1
InChIInChI=1S/C26H22ClN3O3S/c1-32-22-13-12-20(15-23(22)33-17-19-10-6-3-7-11-19)14-21(27)25-29-30-26(34-25)24(31)28-16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3,(H,28,31)/b21-14-
InChIKeyPSHDXQGGOGXIRW-STZFKDTASA-N
MW492.00 g/mol
LogP5.79
Rot. Bonds9

About N-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide

N-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 24533898) has the molecular formula C26H22ClN3O3S and a molecular weight of 492.00 g/mol. Its IUPAC name is N-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID24533898
Molecular FormulaC26H22ClN3O3S
Molecular Weight492.00 g/mol
Exact Mass491.11
IUPAC NameN-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(/C=C(\Cl)c2nnc(C(=O)NCc3ccccc3)s2)cc1OCc1ccccc1
InChIInChI=1S/C26H22ClN3O3S/c1-32-22-13-12-20(15-23(22)33-17-19-10-6-3-7-11-19)14-21(27)25-29-30-26(34-25)24(31)28-16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3,(H,28,31)/b21-14-
InChIKeyPSHDXQGGOGXIRW-STZFKDTASA-N
XLogP5.79
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 24561794
(E)-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylbut-3-en-2-one
CID 22246671
5-[(Z)-1-chloro-2-(3-chlorophenyl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46568824
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
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CID 73443908
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192
2-[(Z)-1-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-5-phenyl-1,3,4-oxadiazole
CID 9447328
2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135991458
3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enehydrazide
CID 131849552
2,3-bis[(3-methoxy-4-phenylmethoxyphenyl)methylidene]butanedial
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide (CID 24533898) is N-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(/C=C(\Cl)c2nnc(C(=O)NCc3ccccc3)s2)cc1OCc1ccccc1.
What is the InChIKey of N-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is PSHDXQGGOGXIRW-STZFKDTASA-N. The full InChI is InChI=1S/C26H22ClN3O3S/c1-32-22-13-12-20(15-23(22)33-17-19-10-6-3-7-11-19)14-21(27)25-29-30-26(34-25)24(31)28-16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3,(H,28,31)/b21-14-.
What are the key properties of N-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 492.00 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 24533898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).