4-[6-chloro-4-[(1-ethenylsulfanylazetidin-3-yl)amino]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C20H15ClF2N6S2 — CID 166489183

IUPAC4-[6-chloro-4-[(1-ethenylsulfanylazetidin-3-yl)amino]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
SMILESC=CSN1CC(Nc2ncnc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)C1
InChIInChI=1S/C20H15ClF2N6S2/c1-2-30-29-6-9(7-29)27-19-11-5-12(21)14(15(23)16(11)25-8-26-19)10-3-4-13(22)18-17(10)28-20(24)31-18/h2-5,8-9H,1,6-7H2,(H2,24,28)(H,25,26,27)
InChIKeyUZFWMWIDCVRSQW-UHFFFAOYSA-N
MW476.97 g/mol
LogP5.31
Rot. Bonds5

About 4-[6-chloro-4-[(1-ethenylsulfanylazetidin-3-yl)amino]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[6-chloro-4-[(1-ethenylsulfanylazetidin-3-yl)amino]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 166489183) has the molecular formula C20H15ClF2N6S2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 4-[6-chloro-4-[(1-ethenylsulfanylazetidin-3-yl)amino]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[6-chloro-4-[(1-ethenylsulfanylazetidin-3-yl)amino]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
PubChem CID166489183
Molecular FormulaC20H15ClF2N6S2
Molecular Weight476.97 g/mol
Exact Mass476.05
IUPAC Name4-[6-chloro-4-[(1-ethenylsulfanylazetidin-3-yl)amino]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
SMILESC=CSN1CC(Nc2ncnc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)C1
InChIInChI=1S/C20H15ClF2N6S2/c1-2-30-29-6-9(7-29)27-19-11-5-12(21)14(15(23)16(11)25-8-26-19)10-3-4-13(22)18-17(10)28-20(24)31-18/h2-5,8-9H,1,6-7H2,(H2,24,28)(H,25,26,27)
InChIKeyUZFWMWIDCVRSQW-UHFFFAOYSA-N
XLogP5.31
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.97
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]amino]ethyl]-2-chloroacetamide
CID 166489117
1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]ethane-1,2-diamine
CID 174158216
4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164904192
1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 166489144
1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-N-(cyanomethyl)azetidine-3-carboxamide
CID 166489218
1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 166489118
1-[(2R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 175864612
3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidine-1-carbonitrile
CID 166489946
4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine
CID 164904117
4-[6-chloro-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-8-fluoro-2-methylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 167161745
7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile
CID 167065085
N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide
CID 166489720

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-[(1-ethenylsulfanylazetidin-3-yl)amino]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[6-chloro-4-[(1-ethenylsulfanylazetidin-3-yl)amino]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 166489183) is 4-[6-chloro-4-[(1-ethenylsulfanylazetidin-3-yl)amino]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[6-chloro-4-[(1-ethenylsulfanylazetidin-3-yl)amino]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[6-chloro-4-[(1-ethenylsulfanylazetidin-3-yl)amino]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is C=CSN1CC(Nc2ncnc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)C1.
What is the InChIKey of 4-[6-chloro-4-[(1-ethenylsulfanylazetidin-3-yl)amino]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is UZFWMWIDCVRSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N6S2/c1-2-30-29-6-9(7-29)27-19-11-5-12(21)14(15(23)16(11)25-8-26-19)10-3-4-13(22)18-17(10)28-20(24)31-18/h2-5,8-9H,1,6-7H2,(H2,24,28)(H,25,26,27).
What are the key properties of 4-[6-chloro-4-[(1-ethenylsulfanylazetidin-3-yl)amino]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
4-[6-chloro-4-[(1-ethenylsulfanylazetidin-3-yl)amino]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 476.97 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-[(1-ethenylsulfanylazetidin-3-yl)amino]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 166489183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).