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

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

N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19715393) has the molecular formula C33H27BrN4O4S2 and a molecular weight of 687.64 g/mol. Its IUPAC name is N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(6-methoxy-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-bromophenyl)-3-[4-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19715393
Molecular Formula	C33H27BrN4O4S2
Molecular Weight	687.64 g/mol
Exact Mass	686.07
IUPAC Name	N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILES	COc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)/C(=C/c4cccc(Br)c4)NC(=O)c4ccccc4)cc3)sc2c1
InChI	InChI=1S/C33H27BrN4O4S2/c1-20(30(39)38-33-37-27-16-13-25(42-2)19-29(27)44-33)43-26-14-11-24(12-15-26)35-32(41)28(18-21-7-6-10-23(34)17-21)36-31(40)22-8-4-3-5-9-22/h3-20H,1-2H3,(H,35,41)(H,36,40)(H,37,38,39)/b28-18-
InChIKey	WOJMQKPZYMPZIT-VEILYXNESA-N
XLogP	7.60
TPSA	109.42 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.64
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-bromophenyl)-3-[4-[1-[(6-methoxy-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-bromophenyl)-3-[4-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19715393) is N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(6-methoxy-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-bromophenyl)-3-[4-[1-[(6-methoxy-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-bromophenyl)-3-[4-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)/C(=C/c4cccc(Br)c4)NC(=O)c4ccccc4)cc3)sc2c1.

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

The InChIKey is WOJMQKPZYMPZIT-VEILYXNESA-N. The full InChI is InChI=1S/C33H27BrN4O4S2/c1-20(30(39)38-33-37-27-16-13-25(42-2)19-29(27)44-33)43-26-14-11-24(12-15-26)35-32(41)28(18-21-7-6-10-23(34)17-21)36-31(40)22-8-4-3-5-9-22/h3-20H,1-2H3,(H,35,41)(H,36,40)(H,37,38,39)/b28-18-.

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

N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 687.64 g/mol, XLogP of 7.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19715393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).