N-(3,4-dichlorophenyl)-2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-amine

C16H7Cl2N5S — CID 123841135

IUPACN-(3,4-dichlorophenyl)-2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-amine
SMILES[C-]#[N+]c1nc2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3c2s1
InChIInChI=1S/C16H7Cl2N5S/c1-19-16-23-12-5-4-11-13(14(12)24-16)15(21-7-20-11)22-8-2-3-9(17)10(18)6-8/h2-7H,(H,20,21,22)
InChIKeyWWTKWPJUUYTEEK-UHFFFAOYSA-N
MW372.24 g/mol
LogP5.84
Rot. Bonds2

About N-(3,4-dichlorophenyl)-2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-amine

N-(3,4-dichlorophenyl)-2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-amine (PubChem CID 123841135) has the molecular formula C16H7Cl2N5S and a molecular weight of 372.24 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-amine.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-amine
PubChem CID123841135
Molecular FormulaC16H7Cl2N5S
Molecular Weight372.24 g/mol
Exact Mass370.98
IUPAC NameN-(3,4-dichlorophenyl)-2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-amine
SMILES[C-]#[N+]c1nc2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3c2s1
InChIInChI=1S/C16H7Cl2N5S/c1-19-16-23-12-5-4-11-13(14(12)24-16)15(21-7-20-11)22-8-2-3-9(17)10(18)6-8/h2-7H,(H,20,21,22)
InChIKeyWWTKWPJUUYTEEK-UHFFFAOYSA-N
XLogP5.84
TPSA55.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.24
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-yl)amino]phenol
CID 123740941
N-(2,4-dichlorophenyl)-2-methyl-[1,3]thiazolo[5,4-f]quinazolin-9-amine
CID 142719360
9-(3-chloro-4-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
CID 71529680
5-chloro-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine
CID 114049792
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
methyl 9-[4-(dimethylamino)anilino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529614
cyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009550
methyl 9-anilino-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529598
ethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529626
4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709364
4-N-(3,4-dichlorophenyl)-5-ethylpyrimidine-4,6-diamine
CID 80769140
2-isocyano-N-(2-pyridin-4-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine
CID 164732253

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-amine?
The IUPAC name of N-(3,4-dichlorophenyl)-2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-amine (CID 123841135) is N-(3,4-dichlorophenyl)-2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-amine.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-amine?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-amine is [C-]#[N+]c1nc2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3c2s1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-amine?
The InChIKey is WWTKWPJUUYTEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Cl2N5S/c1-19-16-23-12-5-4-11-13(14(12)24-16)15(21-7-20-11)22-8-2-3-9(17)10(18)6-8/h2-7H,(H,20,21,22).
What are the key properties of N-(3,4-dichlorophenyl)-2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-amine?
N-(3,4-dichlorophenyl)-2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-amine has a molecular weight of 372.24 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-amine is sourced from PubChem (CID 123841135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).