4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid

C20H16ClN3O5S2 — CID 57398444

IUPAC4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccc(Cl)s2)c(NC(=O)c2nc3c(s2)COCC3)c1
InChIInChI=1S/C20H16ClN3O5S2/c21-16-4-3-14(30-16)17(25)22-8-11-2-1-10(20(27)28)7-13(11)23-18(26)19-24-12-5-6-29-9-15(12)31-19/h1-4,7H,5-6,8-9H2,(H,22,25)(H,23,26)(H,27,28)
InChIKeyIURNZHLUDMSWMR-UHFFFAOYSA-N
MW477.95 g/mol
LogP3.81
Rot. Bonds6

About 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid

4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid (PubChem CID 57398444) has the molecular formula C20H16ClN3O5S2 and a molecular weight of 477.95 g/mol. Its IUPAC name is 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid
PubChem CID57398444
Molecular FormulaC20H16ClN3O5S2
Molecular Weight477.95 g/mol
Exact Mass477.02
IUPAC Name4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccc(Cl)s2)c(NC(=O)c2nc3c(s2)COCC3)c1
InChIInChI=1S/C20H16ClN3O5S2/c21-16-4-3-14(30-16)17(25)22-8-11-2-1-10(20(27)28)7-13(11)23-18(26)19-24-12-5-6-29-9-15(12)31-19/h1-4,7H,5-6,8-9H2,(H,22,25)(H,23,26)(H,27,28)
InChIKeyIURNZHLUDMSWMR-UHFFFAOYSA-N
XLogP3.81
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid?
The IUPAC name of 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid (CID 57398444) is 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid.
What is the SMILES notation for 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid?
The canonical SMILES for 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid is O=C(O)c1ccc(CNC(=O)c2ccc(Cl)s2)c(NC(=O)c2nc3c(s2)COCC3)c1.
What is the InChIKey of 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid?
The InChIKey is IURNZHLUDMSWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O5S2/c21-16-4-3-14(30-16)17(25)22-8-11-2-1-10(20(27)28)7-13(11)23-18(26)19-24-12-5-6-29-9-15(12)31-19/h1-4,7H,5-6,8-9H2,(H,22,25)(H,23,26)(H,27,28).
What are the key properties of 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid?
4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid has a molecular weight of 477.95 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid is sourced from PubChem (CID 57398444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).