N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine

C21H13ClN4S3 — CID 108779722

IUPACN-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine
SMILESClc1ccccc1-c1nc(-c2cccc(Nc3nnc(-c4cccs4)s3)c2)cs1
InChIInChI=1S/C21H13ClN4S3/c22-16-8-2-1-7-15(16)19-24-17(12-28-19)13-5-3-6-14(11-13)23-21-26-25-20(29-21)18-9-4-10-27-18/h1-12H,(H,23,26)
InChIKeyWQFVGEFDOQMWIE-UHFFFAOYSA-N
MW453.02 g/mol
LogP7.45
Rot. Bonds5

About N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine

N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine (PubChem CID 108779722) has the molecular formula C21H13ClN4S3 and a molecular weight of 453.02 g/mol. Its IUPAC name is N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine
PubChem CID108779722
Molecular FormulaC21H13ClN4S3
Molecular Weight453.02 g/mol
Exact Mass452.00
IUPAC NameN-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine
SMILESClc1ccccc1-c1nc(-c2cccc(Nc3nnc(-c4cccs4)s3)c2)cs1
InChIInChI=1S/C21H13ClN4S3/c22-16-8-2-1-7-15(16)19-24-17(12-28-19)13-5-3-6-14(11-13)23-21-26-25-20(29-21)18-9-4-10-27-18/h1-12H,(H,23,26)
InChIKeyWQFVGEFDOQMWIE-UHFFFAOYSA-N
XLogP7.45
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.02
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine
CID 108772112
2-chloro-N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 108770274
N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 108748350
N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]butane-1-sulfonamide
CID 108784185
2,4-dichloro-N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 108748313
(Z)-N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2,3-diphenylprop-2-enamide
CID 108770304
2-bromo-N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]butanamide
CID 108748311
2-methylpropyl N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamate
CID 108748316
N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-cyanobenzamide
CID 108748379
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-thiophen-2-yl-1,3-thiazole
CID 11726073
1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-diamine
CID 108777594
N-propan-2-yl-5-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-amine
CID 82515802

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine (CID 108779722) is N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine is Clc1ccccc1-c1nc(-c2cccc(Nc3nnc(-c4cccs4)s3)c2)cs1.
What is the InChIKey of N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine?
The InChIKey is WQFVGEFDOQMWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4S3/c22-16-8-2-1-7-15(16)19-24-17(12-28-19)13-5-3-6-14(11-13)23-21-26-25-20(29-21)18-9-4-10-27-18/h1-12H,(H,23,26).
What are the key properties of N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine?
N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine has a molecular weight of 453.02 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 108779722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).