2-[2-(5-chloro-2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid

C13H10ClN3O2S — CID 66374340

IUPAC2-[2-(5-chloro-2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1ccc(Cl)cc1NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H10ClN3O2S/c14-9-2-1-8(6-15)10(5-9)16-4-3-12-17-11(7-20-12)13(18)19/h1-2,5,7,16H,3-4H2,(H,18,19)
InChIKeySZZQSNLQQHHPSJ-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.02
Rot. Bonds5

About 2-[2-(5-chloro-2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-(5-chloro-2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374340) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(5-chloro-2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374340
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Name2-[2-(5-chloro-2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1ccc(Cl)cc1NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H10ClN3O2S/c14-9-2-1-8(6-15)10(5-9)16-4-3-12-17-11(7-20-12)13(18)19/h1-2,5,7,16H,3-4H2,(H,18,19)
InChIKeySZZQSNLQQHHPSJ-UHFFFAOYSA-N
XLogP3.02
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-carbamoyl-2-chloroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375303
6-[(5-chloro-2-cyanoanilino)methyl]pyridine-2-carboxylic acid
CID 106904725
2-(5-chloro-2-cyanoanilino)acetic acid
CID 63081728
2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373769
4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80540426
2-[[(2,5-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379482
5-(5-chloro-2-cyanoanilino)-2-methylpentanoic acid
CID 113440744
2-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372612
2-[2-[(2-carbamoyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373373
5-chloro-2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 82122899
2-[2-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylic acid
CID 80568324
2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid
CID 103252963

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(5-chloro-2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374340) is 2-[2-(5-chloro-2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(5-chloro-2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(5-chloro-2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid is N#Cc1ccc(Cl)cc1NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-(5-chloro-2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SZZQSNLQQHHPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c14-9-2-1-8(6-15)10(5-9)16-4-3-12-17-11(7-20-12)13(18)19/h1-2,5,7,16H,3-4H2,(H,18,19).
What are the key properties of 2-[2-(5-chloro-2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(5-chloro-2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 307.76 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).