(Z)-2-(1,3-benzothiazol-2-yl)-4-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxypent-2-enenitrile

C23H20N4O2S3 — CID 135925540

About (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxypent-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-4-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxypent-2-enenitrile (PubChem CID 135925540) has the molecular formula C23H20N4O2S3 and a molecular weight of 480.64 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxypent-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxypent-2-enenitrile
• PubChem CID: 135925540
• Molecular Formula: C23H20N4O2S3
• Molecular Weight: 480.64 g/mol
• Exact Mass: 480.07
• IUPAC Name: (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxypent-2-enenitrile
• SMILES: C=CCn1c(SC(C)/C(O)=C(\C#N)c2nc3ccccc3s2)nc2sc(C)c(C)c2c1=O
• InChI: InChI=1S/C23H20N4O2S3/c1-5-10-27-22(29)18-12(2)13(3)30-21(18)26-23(27)31-14(4)19(28)15(11-24)20-25-16-8-6-7-9-17(16)32-20/h5-9,14,28H,1,10H2,2-4H3/b19-15-
• InChIKey: FUHIATFUVSGDOG-CYVLTUHYSA-N
• XLogP: 5.84
• TPSA: 91.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.64
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxypent-2-enenitrile?

The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxypent-2-enenitrile (CID 135925540) is (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxypent-2-enenitrile.

What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxypent-2-enenitrile?

The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxypent-2-enenitrile is C=CCn1c(SC(C)/C(O)=C(\C#N)c2nc3ccccc3s2)nc2sc(C)c(C)c2c1=O.

What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxypent-2-enenitrile?

The InChIKey is FUHIATFUVSGDOG-CYVLTUHYSA-N. The full InChI is InChI=1S/C23H20N4O2S3/c1-5-10-27-22(29)18-12(2)13(3)30-21(18)26-23(27)31-14(4)19(28)15(11-24)20-25-16-8-6-7-9-17(16)32-20/h5-9,14,28H,1,10H2,2-4H3/b19-15-.

What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxypent-2-enenitrile?

(Z)-2-(1,3-benzothiazol-2-yl)-4-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxypent-2-enenitrile has a molecular weight of 480.64 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxypent-2-enenitrile is sourced from PubChem (CID 135925540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).