(Z)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-[[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]methyl]prop-2-en-1-ol

C20H24N6O4S3 — CID 155002957

About (Z)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-[[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]methyl]prop-2-en-1-ol

(Z)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-[[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]methyl]prop-2-en-1-ol (PubChem CID 155002957) has the molecular formula C20H24N6O4S3 and a molecular weight of 508.65 g/mol. Its IUPAC name is (Z)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-[[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]methyl]prop-2-en-1-ol.

Molecular Properties

• Compound Name: (Z)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-[[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]methyl]prop-2-en-1-ol
• PubChem CID: 155002957
• Molecular Formula: C20H24N6O4S3
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.10
• IUPAC Name: (Z)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-[[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]methyl]prop-2-en-1-ol
• SMILES: CSc1cnc(N/C=C(\CO)CNc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3s2)nc1
• InChI: InChI=1S/C20H24N6O4S3/c1-31-15-11-22-19(23-12-15)21-9-14(13-27)10-24-20-25-17-3-2-16(8-18(17)32-20)33(28,29)26-4-6-30-7-5-26/h2-3,8-9,11-12,27H,4-7,10,13H2,1H3,(H,24,25)(H,21,22,23)/b14-9-
• InChIKey: UFQZQRZZNRPQLS-ZROIWOOFSA-N
• XLogP: 2.23
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-[[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]methyl]prop-2-en-1-ol?

The IUPAC name of (Z)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-[[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]methyl]prop-2-en-1-ol (CID 155002957) is (Z)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-[[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]methyl]prop-2-en-1-ol.

What is the SMILES notation for (Z)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-[[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]methyl]prop-2-en-1-ol?

The canonical SMILES for (Z)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-[[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]methyl]prop-2-en-1-ol is CSc1cnc(N/C=C(\CO)CNc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3s2)nc1.

What is the InChIKey of (Z)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-[[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]methyl]prop-2-en-1-ol?

The InChIKey is UFQZQRZZNRPQLS-ZROIWOOFSA-N. The full InChI is InChI=1S/C20H24N6O4S3/c1-31-15-11-22-19(23-12-15)21-9-14(13-27)10-24-20-25-17-3-2-16(8-18(17)32-20)33(28,29)26-4-6-30-7-5-26/h2-3,8-9,11-12,27H,4-7,10,13H2,1H3,(H,24,25)(H,21,22,23)/b14-9-.

What are the key properties of (Z)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-[[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]methyl]prop-2-en-1-ol?

(Z)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-[[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]methyl]prop-2-en-1-ol has a molecular weight of 508.65 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-[[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]methyl]prop-2-en-1-ol is sourced from PubChem (CID 155002957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).