6-[(2-amino-5-chloro-1,3-benzothiazol-6-yl)amino]-1-[(3-chloro-4,5-difluorophenyl)methyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione

C21H15Cl2F2N9O2S — CID 177375212

IUPAC6-[(2-amino-5-chloro-1,3-benzothiazol-6-yl)amino]-1-[(3-chloro-4,5-difluorophenyl)methyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione
SMILESCn1cnc(Cn2c(=O)nc(Nc3cc4sc(N)nc4cc3Cl)n(Cc3cc(F)c(F)c(Cl)c3)c2=O)n1
InChIInChI=1S/C21H15Cl2F2N9O2S/c1-32-8-27-16(31-32)7-34-20(35)30-19(29-13-5-15-14(4-10(13)22)28-18(26)37-15)33(21(34)36)6-9-2-11(23)17(25)12(24)3-9/h2-5,8H,6-7H2,1H3,(H2,26,28)(H,29,30,35)
InChIKeyBBPAZJBYZLACQU-UHFFFAOYSA-N
MW566.38 g/mol
LogP3.15
Rot. Bonds6

About 6-[(2-amino-5-chloro-1,3-benzothiazol-6-yl)amino]-1-[(3-chloro-4,5-difluorophenyl)methyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione

6-[(2-amino-5-chloro-1,3-benzothiazol-6-yl)amino]-1-[(3-chloro-4,5-difluorophenyl)methyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 177375212) has the molecular formula C21H15Cl2F2N9O2S and a molecular weight of 566.38 g/mol. Its IUPAC name is 6-[(2-amino-5-chloro-1,3-benzothiazol-6-yl)amino]-1-[(3-chloro-4,5-difluorophenyl)methyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-[(2-amino-5-chloro-1,3-benzothiazol-6-yl)amino]-1-[(3-chloro-4,5-difluorophenyl)methyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione
PubChem CID177375212
Molecular FormulaC21H15Cl2F2N9O2S
Molecular Weight566.38 g/mol
Exact Mass565.04
IUPAC Name6-[(2-amino-5-chloro-1,3-benzothiazol-6-yl)amino]-1-[(3-chloro-4,5-difluorophenyl)methyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione
SMILESCn1cnc(Cn2c(=O)nc(Nc3cc4sc(N)nc4cc3Cl)n(Cc3cc(F)c(F)c(Cl)c3)c2=O)n1
InChIInChI=1S/C21H15Cl2F2N9O2S/c1-32-8-27-16(31-32)7-34-20(35)30-19(29-13-5-15-14(4-10(13)22)28-18(26)37-15)33(21(34)36)6-9-2-11(23)17(25)12(24)3-9/h2-5,8H,6-7H2,1H3,(H2,26,28)(H,29,30,35)
InChIKeyBBPAZJBYZLACQU-UHFFFAOYSA-N
XLogP3.15
TPSA138.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 6-[(2-amino-5-chloro-1,3-benzothiazol-6-yl)amino]-1-[(3-chloro-4,5-difluorophenyl)methyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-5-chloro-1,3-benzothiazol-6-yl)amino]-1-[(3-chloro-4,5-difluorophenyl)methyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-[(2-amino-5-chloro-1,3-benzothiazol-6-yl)amino]-1-[(3-chloro-4,5-difluorophenyl)methyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione (CID 177375212) is 6-[(2-amino-5-chloro-1,3-benzothiazol-6-yl)amino]-1-[(3-chloro-4,5-difluorophenyl)methyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-[(2-amino-5-chloro-1,3-benzothiazol-6-yl)amino]-1-[(3-chloro-4,5-difluorophenyl)methyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-[(2-amino-5-chloro-1,3-benzothiazol-6-yl)amino]-1-[(3-chloro-4,5-difluorophenyl)methyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione is Cn1cnc(Cn2c(=O)nc(Nc3cc4sc(N)nc4cc3Cl)n(Cc3cc(F)c(F)c(Cl)c3)c2=O)n1.
What is the InChIKey of 6-[(2-amino-5-chloro-1,3-benzothiazol-6-yl)amino]-1-[(3-chloro-4,5-difluorophenyl)methyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is BBPAZJBYZLACQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F2N9O2S/c1-32-8-27-16(31-32)7-34-20(35)30-19(29-13-5-15-14(4-10(13)22)28-18(26)37-15)33(21(34)36)6-9-2-11(23)17(25)12(24)3-9/h2-5,8H,6-7H2,1H3,(H2,26,28)(H,29,30,35).
What are the key properties of 6-[(2-amino-5-chloro-1,3-benzothiazol-6-yl)amino]-1-[(3-chloro-4,5-difluorophenyl)methyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione?
6-[(2-amino-5-chloro-1,3-benzothiazol-6-yl)amino]-1-[(3-chloro-4,5-difluorophenyl)methyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 566.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-5-chloro-1,3-benzothiazol-6-yl)amino]-1-[(3-chloro-4,5-difluorophenyl)methyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 177375212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).