1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea

C13H12ClN5OS3 — CID 31125981

IUPAC1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1nc(CCNC(=O)Nc2nnc(-c3cccs3)s2)sc1Cl
InChIInChI=1S/C13H12ClN5OS3/c1-7-10(14)22-9(16-7)4-5-15-12(20)17-13-19-18-11(23-13)8-3-2-6-21-8/h2-3,6H,4-5H2,1H3,(H2,15,17,19,20)
InChIKeyYQRWFPYREOMSPD-UHFFFAOYSA-N
MW385.93 g/mol
LogP4.05
Rot. Bonds5

About 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea

1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 31125981) has the molecular formula C13H12ClN5OS3 and a molecular weight of 385.93 g/mol. Its IUPAC name is 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID31125981
Molecular FormulaC13H12ClN5OS3
Molecular Weight385.93 g/mol
Exact Mass384.99
IUPAC Name1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1nc(CCNC(=O)Nc2nnc(-c3cccs3)s2)sc1Cl
InChIInChI=1S/C13H12ClN5OS3/c1-7-10(14)22-9(16-7)4-5-15-12(20)17-13-19-18-11(23-13)8-3-2-6-21-8/h2-3,6H,4-5H2,1H3,(H2,15,17,19,20)
InChIKeyYQRWFPYREOMSPD-UHFFFAOYSA-N
XLogP4.05
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.93
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 31259022
1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 31224841
2,2-dimethyl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 1080990
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 1080987
2-bromo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 108744057
2-chloroethyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate
CID 108744063
2-methylpropyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate
CID 108744061
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)naphthalene-1-carboxamide
CID 2881332
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)octadecanamide
CID 108744035
2-(4-methylphenyl)sulfanyl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 2201339
1-(4-chlorophenyl)-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]urea
CID 90546926
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 46985345

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea (CID 31125981) is 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea is Cc1nc(CCNC(=O)Nc2nnc(-c3cccs3)s2)sc1Cl.
What is the InChIKey of 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is YQRWFPYREOMSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5OS3/c1-7-10(14)22-9(16-7)4-5-15-12(20)17-13-19-18-11(23-13)8-3-2-6-21-8/h2-3,6H,4-5H2,1H3,(H2,15,17,19,20).
What are the key properties of 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 385.93 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 31125981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).