3-[5-[(Z)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid

C29H21ClN2O8S — CID 98126695

About 3-[5-[(Z)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid

3-[5-[(Z)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid (PubChem CID 98126695) has the molecular formula C29H21ClN2O8S and a molecular weight of 593.01 g/mol. Its IUPAC name is 3-[5-[(Z)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
• PubChem CID: 98126695
• Molecular Formula: C29H21ClN2O8S
• Molecular Weight: 593.01 g/mol
• Exact Mass: 592.07
• IUPAC Name: 3-[5-[(Z)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H21ClN2O8S/c1-3-37-28(36)24-14(2)31-29-32(25(24)15-5-8-21-22(11-15)39-13-38-21)26(33)23(41-29)12-17-6-9-20(40-17)18-10-16(27(34)35)4-7-19(18)30/h4-12,25H,3,13H2,1-2H3,(H,34,35)/b23-12-/t25-/m0/s1
• InChIKey: TVIYTFNSKPXIII-VPVLBGOXSA-N
• XLogP: 4.14
• TPSA: 129.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.01
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid?

The IUPAC name of 3-[5-[(Z)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid (CID 98126695) is 3-[5-[(Z)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid.

What is the SMILES notation for 3-[5-[(Z)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid?

The canonical SMILES for 3-[5-[(Z)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of 3-[5-[(Z)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid?

The InChIKey is TVIYTFNSKPXIII-VPVLBGOXSA-N. The full InChI is InChI=1S/C29H21ClN2O8S/c1-3-37-28(36)24-14(2)31-29-32(25(24)15-5-8-21-22(11-15)39-13-38-21)26(33)23(41-29)12-17-6-9-20(40-17)18-10-16(27(34)35)4-7-19(18)30/h4-12,25H,3,13H2,1-2H3,(H,34,35)/b23-12-/t25-/m0/s1.

What are the key properties of 3-[5-[(Z)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid?

3-[5-[(Z)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid has a molecular weight of 593.01 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid is sourced from PubChem (CID 98126695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).