2-chloro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid

C16H11ClN4O3S2 — CID 3163624

IUPAC2-chloro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSc1nnc(-c2ccncc2)s1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C16H11ClN4O3S2/c17-12-2-1-10(7-11(12)15(23)24)19-13(22)8-25-16-21-20-14(26-16)9-3-5-18-6-4-9/h1-7H,8H2,(H,19,22)(H,23,24)
InChIKeyIPWPZEUDOVPHLI-UHFFFAOYSA-N
MW406.88 g/mol
LogP3.68
Rot. Bonds6

About 2-chloro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid

2-chloro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 3163624) has the molecular formula C16H11ClN4O3S2 and a molecular weight of 406.88 g/mol. Its IUPAC name is 2-chloro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID3163624
Molecular FormulaC16H11ClN4O3S2
Molecular Weight406.88 g/mol
Exact Mass406.00
IUPAC Name2-chloro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSc1nnc(-c2ccncc2)s1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C16H11ClN4O3S2/c17-12-2-1-10(7-11(12)15(23)24)19-13(22)8-25-16-21-20-14(26-16)9-3-5-18-6-4-9/h1-7H,8H2,(H,19,22)(H,23,24)
InChIKeyIPWPZEUDOVPHLI-UHFFFAOYSA-N
XLogP3.68
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-chloro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

3-nitro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 4910480
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3424280
5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 5303183
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4903453
N-(3,4-dichlorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23821210
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 40833169
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 4855656
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303
5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid
CID 23886101
5-bromo-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 40832585
N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833307
5-[(2-aminoacetyl)amino]-2-chlorobenzoic acid
CID 43714080

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid (CID 3163624) is 2-chloro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid is O=C(CSc1nnc(-c2ccncc2)s1)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is IPWPZEUDOVPHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O3S2/c17-12-2-1-10(7-11(12)15(23)24)19-13(22)8-25-16-21-20-14(26-16)9-3-5-18-6-4-9/h1-7H,8H2,(H,19,22)(H,23,24).
What are the key properties of 2-chloro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
2-chloro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 406.88 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 3163624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).