methyl N-[3-[[(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]carbamate

C31H31N5O3S2 — CID 21061523

About methyl N-[3-[[(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]carbamate

methyl N-[3-[[(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]carbamate (PubChem CID 21061523) has the molecular formula C31H31N5O3S2 and a molecular weight of 585.76 g/mol. Its IUPAC name is methyl N-[3-[[(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[[(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]carbamate
• PubChem CID: 21061523
• Molecular Formula: C31H31N5O3S2
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.19
• IUPAC Name: methyl N-[3-[[(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]carbamate
• SMILES: CCNc1ccc(NC(=O)OC)cc1/N=C1/S/C(=C2\SC(C)=C(c3ccccc3)N2C)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C31H31N5O3S2/c1-5-32-24-17-16-23(33-31(38)39-4)18-25(24)34-30-36(19-21-12-8-6-9-13-21)28(37)27(41-30)29-35(3)26(20(2)40-29)22-14-10-7-11-15-22/h6-18,32H,5,19H2,1-4H3,(H,33,38)/b29-27-,34-30+
• InChIKey: BHKZMTRDQUBPAC-QUOVAHPKSA-N
• XLogP: 7.30
• TPSA: 86.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.76
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]carbamate?

The IUPAC name of methyl N-[3-[[(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]carbamate (CID 21061523) is methyl N-[3-[[(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]carbamate.

What is the SMILES notation for methyl N-[3-[[(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]carbamate?

The canonical SMILES for methyl N-[3-[[(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]carbamate is CCNc1ccc(NC(=O)OC)cc1/N=C1/S/C(=C2\SC(C)=C(c3ccccc3)N2C)C(=O)N1Cc1ccccc1.

What is the InChIKey of methyl N-[3-[[(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]carbamate?

The InChIKey is BHKZMTRDQUBPAC-QUOVAHPKSA-N. The full InChI is InChI=1S/C31H31N5O3S2/c1-5-32-24-17-16-23(33-31(38)39-4)18-25(24)34-30-36(19-21-12-8-6-9-13-21)28(37)27(41-30)29-35(3)26(20(2)40-29)22-14-10-7-11-15-22/h6-18,32H,5,19H2,1-4H3,(H,33,38)/b29-27-,34-30+.

What are the key properties of methyl N-[3-[[(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]carbamate?

methyl N-[3-[[(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]carbamate has a molecular weight of 585.76 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[[(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]carbamate is sourced from PubChem (CID 21061523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).