N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

C33H30N4O3S3 — CID 18900864

About N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (PubChem CID 18900864) has the molecular formula C33H30N4O3S3 and a molecular weight of 626.83 g/mol. Its IUPAC name is N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
• PubChem CID: 18900864
• Molecular Formula: C33H30N4O3S3
• Molecular Weight: 626.83 g/mol
• Exact Mass: 626.15
• IUPAC Name: N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
• SMILES: CCOc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)N4c5ccccc5SC5C=CC=CC54)c3)n2)cc1
• InChI: InChI=1S/C33H30N4O3S3/c1-3-40-24-17-15-22(16-18-24)26-20-41-32(35-26)36-31(38)21(2)42-25-10-8-9-23(19-25)34-33(39)37-27-11-4-6-13-29(27)43-30-14-7-5-12-28(30)37/h4-21,27,29H,3H2,1-2H3,(H,34,39)(H,35,36,38)
• InChIKey: GKWQRHNXJOXMHS-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.83
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

The IUPAC name of N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (CID 18900864) is N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

What is the SMILES notation for N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

The canonical SMILES for N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is CCOc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)N4c5ccccc5SC5C=CC=CC54)c3)n2)cc1.

What is the InChIKey of N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

The InChIKey is GKWQRHNXJOXMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O3S3/c1-3-40-24-17-15-22(16-18-24)26-20-41-32(35-26)36-31(38)21(2)42-25-10-8-9-23(19-25)34-33(39)37-27-11-4-6-13-29(27)43-30-14-7-5-12-28(30)37/h4-21,27,29H,3H2,1-2H3,(H,34,39)(H,35,36,38).

What are the key properties of N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide has a molecular weight of 626.83 g/mol, XLogP of 8.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is sourced from PubChem (CID 18900864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).