N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

About N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19714084) has the molecular formula C36H34N4O6S2 and a molecular weight of 682.82 g/mol. Its IUPAC name is N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19714084
Molecular Formula	C36H34N4O6S2
Molecular Weight	682.82 g/mol
Exact Mass	682.19
IUPAC Name	N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILES	CCOc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)/C(=C/c4ccc(OC)c(OC)c4)NC(=O)c4ccccc4)cc3)sc2c1
InChI	InChI=1S/C36H34N4O6S2/c1-5-46-26-14-17-28-32(21-26)48-36(39-28)40-33(41)22(2)47-27-15-12-25(13-16-27)37-35(43)29(38-34(42)24-9-7-6-8-10-24)19-23-11-18-30(44-3)31(20-23)45-4/h6-22H,5H2,1-4H3,(H,37,43)(H,38,42)(H,39,40,41)/b29-19-
InChIKey	IFSVAHRRIRBHQG-CEUNXORHSA-N
XLogP	7.24
TPSA	127.88 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19714084) is N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)/C(=C/c4ccc(OC)c(OC)c4)NC(=O)c4ccccc4)cc3)sc2c1.

What is the InChIKey of N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is IFSVAHRRIRBHQG-CEUNXORHSA-N. The full InChI is InChI=1S/C36H34N4O6S2/c1-5-46-26-14-17-28-32(21-26)48-36(39-28)40-33(41)22(2)47-27-15-12-25(13-16-27)37-35(43)29(38-34(42)24-9-7-6-8-10-24)19-23-11-18-30(44-3)31(20-23)45-4/h6-22H,5H2,1-4H3,(H,37,43)(H,38,42)(H,39,40,41)/b29-19-.

What are the key properties of N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 682.82 g/mol, XLogP of 7.24, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19714084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).