4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(4-chloroanilino)-1,3-thiazole-2-carboximidoyl cyanide

C15H11ClN6S2 — CID 87443078

IUPAC4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(4-chloroanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1nc(N)sc1-c1csc(C(C#N)=NNc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H11ClN6S2/c1-8-13(24-15(18)19-8)12-7-23-14(20-12)11(6-17)22-21-10-4-2-9(16)3-5-10/h2-5,7,21H,1H3,(H2,18,19)
InChIKeyMFTSDXLPQUZDQR-UHFFFAOYSA-N
MW374.88 g/mol
LogP4.15
Rot. Bonds4

About 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(4-chloroanilino)-1,3-thiazole-2-carboximidoyl cyanide

4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(4-chloroanilino)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 87443078) has the molecular formula C15H11ClN6S2 and a molecular weight of 374.88 g/mol. Its IUPAC name is 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(4-chloroanilino)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(4-chloroanilino)-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID87443078
Molecular FormulaC15H11ClN6S2
Molecular Weight374.88 g/mol
Exact Mass374.02
IUPAC Name4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(4-chloroanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1nc(N)sc1-c1csc(C(C#N)=NNc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H11ClN6S2/c1-8-13(24-15(18)19-8)12-7-23-14(20-12)11(6-17)22-21-10-4-2-9(16)3-5-10/h2-5,7,21H,1H3,(H2,18,19)
InChIKeyMFTSDXLPQUZDQR-UHFFFAOYSA-N
XLogP4.15
TPSA99.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.88
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(4-chloroanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(4-chloroanilino)-1,3-thiazole-2-carboximidoyl cyanide (CID 87443078) is 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(4-chloroanilino)-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(4-chloroanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(4-chloroanilino)-1,3-thiazole-2-carboximidoyl cyanide is Cc1nc(N)sc1-c1csc(C(C#N)=NNc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(4-chloroanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is MFTSDXLPQUZDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN6S2/c1-8-13(24-15(18)19-8)12-7-23-14(20-12)11(6-17)22-21-10-4-2-9(16)3-5-10/h2-5,7,21H,1H3,(H2,18,19).
What are the key properties of 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(4-chloroanilino)-1,3-thiazole-2-carboximidoyl cyanide?
4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(4-chloroanilino)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 374.88 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(4-chloroanilino)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 87443078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).