3-[(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H16ClN5OS2 — CID 2124015

About 3-[(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2124015) has the molecular formula C20H16ClN5OS2 and a molecular weight of 441.97 g/mol. Its IUPAC name is 3-[(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 2124015
• Molecular Formula: C20H16ClN5OS2
• Molecular Weight: 441.97 g/mol
• Exact Mass: 441.05
• IUPAC Name: 3-[(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: O=c1c2c3c(sc2ncn1N=Cc1sc(Nc2ccccc2)nc1Cl)CCCC3
• InChI: InChI=1S/C20H16ClN5OS2/c21-17-15(29-20(25-17)24-12-6-2-1-3-7-12)10-23-26-11-22-18-16(19(26)27)13-8-4-5-9-14(13)28-18/h1-3,6-7,10-11H,4-5,8-9H2,(H,24,25)
• InChIKey: QVYIZGMLJAAMRS-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.97
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2124015) is 3-[(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1N=Cc1sc(Nc2ccccc2)nc1Cl)CCCC3.

What is the InChIKey of 3-[(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is QVYIZGMLJAAMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5OS2/c21-17-15(29-20(25-17)24-12-6-2-1-3-7-12)10-23-26-11-22-18-16(19(26)27)13-8-4-5-9-14(13)28-18/h1-3,6-7,10-11H,4-5,8-9H2,(H,24,25).

What are the key properties of 3-[(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

3-[(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 441.97 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2124015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).