4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid

C12H10ClIN2O3S — CID 168583321

IUPAC4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid
SMILESCOc1cc(NCc2cnc(Cl)s2)c(I)cc1C(=O)O
InChIInChI=1S/C12H10ClIN2O3S/c1-19-10-3-9(8(14)2-7(10)11(17)18)15-4-6-5-16-12(13)20-6/h2-3,5,15H,4H2,1H3,(H,17,18)
InChIKeyBKUAMJFOLYRVAE-UHFFFAOYSA-N
MW424.65 g/mol
LogP3.72
Rot. Bonds5

About 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid

4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid (PubChem CID 168583321) has the molecular formula C12H10ClIN2O3S and a molecular weight of 424.65 g/mol. Its IUPAC name is 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid
PubChem CID168583321
Molecular FormulaC12H10ClIN2O3S
Molecular Weight424.65 g/mol
Exact Mass423.91
IUPAC Name4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid
SMILESCOc1cc(NCc2cnc(Cl)s2)c(I)cc1C(=O)O
InChIInChI=1S/C12H10ClIN2O3S/c1-19-10-3-9(8(14)2-7(10)11(17)18)15-4-6-5-16-12(13)20-6/h2-3,5,15H,4H2,1H3,(H,17,18)
InChIKeyBKUAMJFOLYRVAE-UHFFFAOYSA-N
XLogP3.72
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.65
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide
CID 168580701
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde
CID 168583808
2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579944
methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate
CID 168580978
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxy-2-methyl-1,3-benzothiazol-6-amine
CID 168583226
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate
CID 168581543
3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168583957
1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone
CID 168582868
3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid
CID 63742291
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxybenzoic acid
CID 168579616
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate
CID 168581674
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyaniline
CID 168583076

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid?
The IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid (CID 168583321) is 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid?
The canonical SMILES for 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid is COc1cc(NCc2cnc(Cl)s2)c(I)cc1C(=O)O.
What is the InChIKey of 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid?
The InChIKey is BKUAMJFOLYRVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClIN2O3S/c1-19-10-3-9(8(14)2-7(10)11(17)18)15-4-6-5-16-12(13)20-6/h2-3,5,15H,4H2,1H3,(H,17,18).
What are the key properties of 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid?
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid has a molecular weight of 424.65 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid is sourced from PubChem (CID 168583321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).