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

C20H16ClN3O5S2 — CID 57401914

IUPAC3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid
SMILESO=C(NCc1cccc(C(=O)O)c1NC(=O)c1nc2c(s1)COCC2)c1ccc(Cl)s1
InChIInChI=1S/C20H16ClN3O5S2/c21-15-5-4-13(30-15)17(25)22-8-10-2-1-3-11(20(27)28)16(10)24-18(26)19-23-12-6-7-29-9-14(12)31-19/h1-5H,6-9H2,(H,22,25)(H,24,26)(H,27,28)
InChIKeyKBSPDJSBJHSBDW-UHFFFAOYSA-N
MW477.95 g/mol
LogP3.81
Rot. Bonds6

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

3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid (PubChem CID 57401914) has the molecular formula C20H16ClN3O5S2 and a molecular weight of 477.95 g/mol. Its IUPAC name is 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid
PubChem CID57401914
Molecular FormulaC20H16ClN3O5S2
Molecular Weight477.95 g/mol
Exact Mass477.02
IUPAC Name3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid
SMILESO=C(NCc1cccc(C(=O)O)c1NC(=O)c1nc2c(s1)COCC2)c1ccc(Cl)s1
InChIInChI=1S/C20H16ClN3O5S2/c21-15-5-4-13(30-15)17(25)22-8-10-2-1-3-11(20(27)28)16(10)24-18(26)19-23-12-6-7-29-9-14(12)31-19/h1-5H,6-9H2,(H,22,25)(H,24,26)(H,27,28)
InChIKeyKBSPDJSBJHSBDW-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 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid?
The IUPAC name of 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid (CID 57401914) is 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid.
What is the SMILES notation for 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid?
The canonical SMILES for 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid is O=C(NCc1cccc(C(=O)O)c1NC(=O)c1nc2c(s1)COCC2)c1ccc(Cl)s1.
What is the InChIKey of 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid?
The InChIKey is KBSPDJSBJHSBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O5S2/c21-15-5-4-13(30-15)17(25)22-8-10-2-1-3-11(20(27)28)16(10)24-18(26)19-23-12-6-7-29-9-14(12)31-19/h1-5H,6-9H2,(H,22,25)(H,24,26)(H,27,28).
What are the key properties of 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid?
3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-(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 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)benzoic acid is sourced from PubChem (CID 57401914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).