4-chloro-3-[2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]cyclopropyl]benzoic acid

C19H16ClN3O2S — CID 87430296

IUPAC4-chloro-3-[2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]cyclopropyl]benzoic acid
SMILESCc1csc(Nc2cc(C3CC3c3cc(C(=O)O)ccc3Cl)ccn2)n1
InChIInChI=1S/C19H16ClN3O2S/c1-10-9-26-19(22-10)23-17-7-11(4-5-21-17)13-8-14(13)15-6-12(18(24)25)2-3-16(15)20/h2-7,9,13-14H,8H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyQVSWHFDSTBABML-UHFFFAOYSA-N
MW385.88 g/mol
LogP5.21
Rot. Bonds5

About 4-chloro-3-[2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]cyclopropyl]benzoic acid

4-chloro-3-[2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]cyclopropyl]benzoic acid (PubChem CID 87430296) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is 4-chloro-3-[2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]cyclopropyl]benzoic acid
PubChem CID87430296
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name4-chloro-3-[2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]cyclopropyl]benzoic acid
SMILESCc1csc(Nc2cc(C3CC3c3cc(C(=O)O)ccc3Cl)ccn2)n1
InChIInChI=1S/C19H16ClN3O2S/c1-10-9-26-19(22-10)23-17-7-11(4-5-21-17)13-8-14(13)15-6-12(18(24)25)2-3-16(15)20/h2-7,9,13-14H,8H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyQVSWHFDSTBABML-UHFFFAOYSA-N
XLogP5.21
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.88
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]cyclopropyl]benzoic acid?
The IUPAC name of 4-chloro-3-[2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]cyclopropyl]benzoic acid (CID 87430296) is 4-chloro-3-[2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]cyclopropyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]cyclopropyl]benzoic acid is Cc1csc(Nc2cc(C3CC3c3cc(C(=O)O)ccc3Cl)ccn2)n1.
What is the InChIKey of 4-chloro-3-[2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]cyclopropyl]benzoic acid?
The InChIKey is QVSWHFDSTBABML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-10-9-26-19(22-10)23-17-7-11(4-5-21-17)13-8-14(13)15-6-12(18(24)25)2-3-16(15)20/h2-7,9,13-14H,8H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-chloro-3-[2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]cyclopropyl]benzoic acid?
4-chloro-3-[2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]cyclopropyl]benzoic acid has a molecular weight of 385.88 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]cyclopropyl]benzoic acid is sourced from PubChem (CID 87430296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).