N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

C31H28N4O3S3 — CID 19299362

About N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (PubChem CID 19299362) has the molecular formula C31H28N4O3S3 and a molecular weight of 600.79 g/mol. Its IUPAC name is N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
• PubChem CID: 19299362
• Molecular Formula: C31H28N4O3S3
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.13
• IUPAC Name: N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
• SMILES: CCC(Sc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)C(=O)Nc1nc2ccc(OC)cc2s1
• InChI: InChI=1S/C31H28N4O3S3/c1-3-25(29(36)34-30-33-22-16-15-20(38-2)18-28(22)41-30)39-21-10-8-9-19(17-21)32-31(37)35-23-11-4-6-13-26(23)40-27-14-7-5-12-24(27)35/h4-18,23,25-26H,3H2,1-2H3,(H,32,37)(H,33,34,36)
• InChIKey: SPYUMHFNUUDPDV-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

The IUPAC name of N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (CID 19299362) is N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

What is the SMILES notation for N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

The canonical SMILES for N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is CCC(Sc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)C(=O)Nc1nc2ccc(OC)cc2s1.

What is the InChIKey of N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

The InChIKey is SPYUMHFNUUDPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3S3/c1-3-25(29(36)34-30-33-22-16-15-20(38-2)18-28(22)41-30)39-21-10-8-9-19(17-21)32-31(37)35-23-11-4-6-13-26(23)40-27-14-7-5-12-24(27)35/h4-18,23,25-26H,3H2,1-2H3,(H,32,37)(H,33,34,36).

What are the key properties of N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide has a molecular weight of 600.79 g/mol, XLogP of 7.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is sourced from PubChem (CID 19299362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).