2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylic acid

C18H16ClN5O3S — CID 59615408

IUPAC2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1[nH]c(C(=O)Nc2ccc3c(c2)CN(c2ncc(C(=O)O)s2)C3)nc1Cl
InChIInChI=1S/C18H16ClN5O3S/c1-2-12-14(19)23-15(22-12)16(25)21-11-4-3-9-7-24(8-10(9)5-11)18-20-6-13(28-18)17(26)27/h3-6H,2,7-8H2,1H3,(H,21,25)(H,22,23)(H,26,27)
InChIKeyLHJUZPBSVAOPCV-UHFFFAOYSA-N
MW417.88 g/mol
LogP3.55
Rot. Bonds5

About 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylic acid

2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 59615408) has the molecular formula C18H16ClN5O3S and a molecular weight of 417.88 g/mol. Its IUPAC name is 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID59615408
Molecular FormulaC18H16ClN5O3S
Molecular Weight417.88 g/mol
Exact Mass417.07
IUPAC Name2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1[nH]c(C(=O)Nc2ccc3c(c2)CN(c2ncc(C(=O)O)s2)C3)nc1Cl
InChIInChI=1S/C18H16ClN5O3S/c1-2-12-14(19)23-15(22-12)16(25)21-11-4-3-9-7-24(8-10(9)5-11)18-20-6-13(28-18)17(26)27/h3-6H,2,7-8H2,1H3,(H,21,25)(H,22,23)(H,26,27)
InChIKeyLHJUZPBSVAOPCV-UHFFFAOYSA-N
XLogP3.55
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylic acid (CID 59615408) is 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylic acid is CCc1[nH]c(C(=O)Nc2ccc3c(c2)CN(c2ncc(C(=O)O)s2)C3)nc1Cl.
What is the InChIKey of 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is LHJUZPBSVAOPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3S/c1-2-12-14(19)23-15(22-12)16(25)21-11-4-3-9-7-24(8-10(9)5-11)18-20-6-13(28-18)17(26)27/h3-6H,2,7-8H2,1H3,(H,21,25)(H,22,23)(H,26,27).
What are the key properties of 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylic acid?
2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 417.88 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59615408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).