3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C18H14ClN5OS2 — CID 135591109

IUPAC3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(/N=C/c3sc(Nc4ccccc4)nc3Cl)c(=O)c2c1C
InChIInChI=1S/C18H14ClN5OS2/c1-10-11(2)26-16-14(10)17(25)24(9-20-16)21-8-13-15(19)23-18(27-13)22-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,22,23)/b21-8+
InChIKeyWFXQDEHACPDMPH-ODCIPOBUSA-N
MW415.93 g/mol
LogP4.81
Rot. Bonds4

About 3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 135591109) has the molecular formula C18H14ClN5OS2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID135591109
Molecular FormulaC18H14ClN5OS2
Molecular Weight415.93 g/mol
Exact Mass415.03
IUPAC Name3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(/N=C/c3sc(Nc4ccccc4)nc3Cl)c(=O)c2c1C
InChIInChI=1S/C18H14ClN5OS2/c1-10-11(2)26-16-14(10)17(25)24(9-20-16)21-8-13-15(19)23-18(27-13)22-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,22,23)/b21-8+
InChIKeyWFXQDEHACPDMPH-ODCIPOBUSA-N
XLogP4.81
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 135591109) is 3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(/N=C/c3sc(Nc4ccccc4)nc3Cl)c(=O)c2c1C.
What is the InChIKey of 3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is WFXQDEHACPDMPH-ODCIPOBUSA-N. The full InChI is InChI=1S/C18H14ClN5OS2/c1-10-11(2)26-16-14(10)17(25)24(9-20-16)21-8-13-15(19)23-18(27-13)22-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,22,23)/b21-8+.
What are the key properties of 3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 415.93 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135591109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).