(4-tert-butylthiadiazol-5-yl)-(3-chlorophenyl)methanone

C13H13ClN2OS — CID 105082687

IUPAC(4-tert-butylthiadiazol-5-yl)-(3-chlorophenyl)methanone
SMILESCC(C)(C)c1nnsc1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2OS/c1-13(2,3)12-11(18-16-15-12)10(17)8-5-4-6-9(14)7-8/h4-7H,1-3H3
InChIKeyKVLMANSSAOSSCO-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.72
Rot. Bonds2

About (4-tert-butylthiadiazol-5-yl)-(3-chlorophenyl)methanone

(4-tert-butylthiadiazol-5-yl)-(3-chlorophenyl)methanone (PubChem CID 105082687) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is (4-tert-butylthiadiazol-5-yl)-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name(4-tert-butylthiadiazol-5-yl)-(3-chlorophenyl)methanone
PubChem CID105082687
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name(4-tert-butylthiadiazol-5-yl)-(3-chlorophenyl)methanone
SMILESCC(C)(C)c1nnsc1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2OS/c1-13(2,3)12-11(18-16-15-12)10(17)8-5-4-6-9(14)7-8/h4-7H,1-3H3
InChIKeyKVLMANSSAOSSCO-UHFFFAOYSA-N
XLogP3.72
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-tert-butylthiadiazol-5-yl)-(3-chlorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-tert-butylthiadiazol-5-yl)-(3-chloro-4-methylphenyl)methanone
CID 107561535
(4-tert-butylthiadiazol-5-yl)-(2,6-difluorophenyl)methanone
CID 105100918
(4-tert-butylthiadiazol-5-yl)-(6-methyl-3-pyridinyl)methanone
CID 105098782
(4-tert-butylthiadiazol-5-yl)-(furan-2-yl)methanone
CID 105099265
N'-tert-butyl-N'-(3-chlorobenzoyl)-4-methylthiadiazole-5-carbohydrazide
CID 44608698
(3-chlorophenyl)-(thiadiazol-4-yl)methanone
CID 105082748
[2-chloro-4-(difluoromethyl)-1,3-thiazol-5-yl]-(3-chlorophenyl)methanone
CID 91926186
3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one
CID 116573703
(4-bromothiophen-3-yl)-(4-tert-butylthiadiazol-5-yl)methanone
CID 105115982
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
(3-chlorophenyl)-(4-hydroxy-3-methoxyphenyl)methanone
CID 21459023
5-[(3-chlorobenzoyl)amino]-N-[2-(3-chlorophenyl)propan-2-yl]thiadiazole-4-carboxamide
CID 155256824

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylthiadiazol-5-yl)-(3-chlorophenyl)methanone?
The IUPAC name of (4-tert-butylthiadiazol-5-yl)-(3-chlorophenyl)methanone (CID 105082687) is (4-tert-butylthiadiazol-5-yl)-(3-chlorophenyl)methanone.
What is the SMILES notation for (4-tert-butylthiadiazol-5-yl)-(3-chlorophenyl)methanone?
The canonical SMILES for (4-tert-butylthiadiazol-5-yl)-(3-chlorophenyl)methanone is CC(C)(C)c1nnsc1C(=O)c1cccc(Cl)c1.
What is the InChIKey of (4-tert-butylthiadiazol-5-yl)-(3-chlorophenyl)methanone?
The InChIKey is KVLMANSSAOSSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-13(2,3)12-11(18-16-15-12)10(17)8-5-4-6-9(14)7-8/h4-7H,1-3H3.
What are the key properties of (4-tert-butylthiadiazol-5-yl)-(3-chlorophenyl)methanone?
(4-tert-butylthiadiazol-5-yl)-(3-chlorophenyl)methanone has a molecular weight of 280.78 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylthiadiazol-5-yl)-(3-chlorophenyl)methanone is sourced from PubChem (CID 105082687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).