(Z)-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(2-chlorophenyl)prop-2-enamide

C29H21ClN2O3S2 — CID 43950993

About (Z)-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(2-chlorophenyl)prop-2-enamide

(Z)-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 43950993) has the molecular formula C29H21ClN2O3S2 and a molecular weight of 545.09 g/mol. Its IUPAC name is (Z)-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(2-chlorophenyl)prop-2-enamide
• PubChem CID: 43950993
• Molecular Formula: C29H21ClN2O3S2
• Molecular Weight: 545.09 g/mol
• Exact Mass: 544.07
• IUPAC Name: (Z)-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(2-chlorophenyl)prop-2-enamide
• SMILES: Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)/C=C\c2ccccc2Cl)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C29H21ClN2O3S2/c1-17-25(15-18-10-12-22-23(14-18)35-16-34-22)37-29(27(17)28-31-21-8-4-5-9-24(21)36-28)32-26(33)13-11-19-6-2-3-7-20(19)30/h2-14H,15-16H2,1H3,(H,32,33)/b13-11-
• InChIKey: WDECTYJXCJIYGU-QBFSEMIESA-N
• XLogP: 7.96
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.09
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(2-chlorophenyl)prop-2-enamide?

The IUPAC name of (Z)-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(2-chlorophenyl)prop-2-enamide (CID 43950993) is (Z)-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(2-chlorophenyl)prop-2-enamide.

What is the SMILES notation for (Z)-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(2-chlorophenyl)prop-2-enamide?

The canonical SMILES for (Z)-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(2-chlorophenyl)prop-2-enamide is Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)/C=C\c2ccccc2Cl)c1-c1nc2ccccc2s1.

What is the InChIKey of (Z)-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(2-chlorophenyl)prop-2-enamide?

The InChIKey is WDECTYJXCJIYGU-QBFSEMIESA-N. The full InChI is InChI=1S/C29H21ClN2O3S2/c1-17-25(15-18-10-12-22-23(14-18)35-16-34-22)37-29(27(17)28-31-21-8-4-5-9-24(21)36-28)32-26(33)13-11-19-6-2-3-7-20(19)30/h2-14H,15-16H2,1H3,(H,32,33)/b13-11-.

What are the key properties of (Z)-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(2-chlorophenyl)prop-2-enamide?

(Z)-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 545.09 g/mol, XLogP of 7.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 43950993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).