N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C25H19Cl2N5O4S2 — CID 5160831

About N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 5160831) has the molecular formula C25H19Cl2N5O4S2 and a molecular weight of 588.50 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 5160831
• Molecular Formula: C25H19Cl2N5O4S2
• Molecular Weight: 588.50 g/mol
• Exact Mass: 587.03
• IUPAC Name: N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)NN=Cc1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C25H19Cl2N5O4S2/c26-15-5-7-16(8-6-15)31-24(34)22-18-3-1-2-4-20(18)38-23(22)29-25(31)37-13-21(33)30-28-12-14-11-17(32(35)36)9-10-19(14)27/h5-12H,1-4,13H2,(H,30,33)
• InChIKey: FKCCEIOXEXIOIW-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 119.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.50
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 5160831) is N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)NN=Cc1cc([N+](=O)[O-])ccc1Cl.

What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is FKCCEIOXEXIOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N5O4S2/c26-15-5-7-16(8-6-15)31-24(34)22-18-3-1-2-4-20(18)38-23(22)29-25(31)37-13-21(33)30-28-12-14-11-17(32(35)36)9-10-19(14)27/h5-12H,1-4,13H2,(H,30,33).

What are the key properties of N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 588.50 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5160831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).