N-[5-chloro-6-[[1-[(3-chloro-4,5-difluorophenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]-1,3-benzothiazol-2-yl]acetamide

C23H17Cl2F2N9O3S — CID 177375215

IUPACN-[5-chloro-6-[[1-[(3-chloro-4,5-difluorophenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2cc(Cl)c(Nc3nc(=O)n(Cc4ncn(C)n4)c(=O)n3Cc3cc(F)c(F)c(Cl)c3)cc2s1
InChIInChI=1S/C23H17Cl2F2N9O3S/c1-10(37)29-21-31-16-5-12(24)15(6-17(16)40-21)30-20-32-22(38)36(8-18-28-9-34(2)33-18)23(39)35(20)7-11-3-13(25)19(27)14(26)4-11/h3-6,9H,7-8H2,1-2H3,(H,29,31,37)(H,30,32,38)
InChIKeyPRHXADRFGATOPS-UHFFFAOYSA-N
MW608.42 g/mol
LogP3.53
Rot. Bonds7

About N-[5-chloro-6-[[1-[(3-chloro-4,5-difluorophenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]-1,3-benzothiazol-2-yl]acetamide

N-[5-chloro-6-[[1-[(3-chloro-4,5-difluorophenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 177375215) has the molecular formula C23H17Cl2F2N9O3S and a molecular weight of 608.42 g/mol. Its IUPAC name is N-[5-chloro-6-[[1-[(3-chloro-4,5-difluorophenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-6-[[1-[(3-chloro-4,5-difluorophenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]-1,3-benzothiazol-2-yl]acetamide
PubChem CID177375215
Molecular FormulaC23H17Cl2F2N9O3S
Molecular Weight608.42 g/mol
Exact Mass607.05
IUPAC NameN-[5-chloro-6-[[1-[(3-chloro-4,5-difluorophenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2cc(Cl)c(Nc3nc(=O)n(Cc4ncn(C)n4)c(=O)n3Cc3cc(F)c(F)c(Cl)c3)cc2s1
InChIInChI=1S/C23H17Cl2F2N9O3S/c1-10(37)29-21-31-16-5-12(24)15(6-17(16)40-21)30-20-32-22(38)36(8-18-28-9-34(2)33-18)23(39)35(20)7-11-3-13(25)19(27)14(26)4-11/h3-6,9H,7-8H2,1-2H3,(H,29,31,37)(H,30,32,38)
InChIKeyPRHXADRFGATOPS-UHFFFAOYSA-N
XLogP3.53
TPSA141.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[5-chloro-6-[[1-[(3-chloro-4,5-difluorophenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]-1,3-benzothiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[[1-[(3-chloro-4,5-difluorophenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[5-chloro-6-[[1-[(3-chloro-4,5-difluorophenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]-1,3-benzothiazol-2-yl]acetamide (CID 177375215) is N-[5-chloro-6-[[1-[(3-chloro-4,5-difluorophenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-chloro-6-[[1-[(3-chloro-4,5-difluorophenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[5-chloro-6-[[1-[(3-chloro-4,5-difluorophenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2cc(Cl)c(Nc3nc(=O)n(Cc4ncn(C)n4)c(=O)n3Cc3cc(F)c(F)c(Cl)c3)cc2s1.
What is the InChIKey of N-[5-chloro-6-[[1-[(3-chloro-4,5-difluorophenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is PRHXADRFGATOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F2N9O3S/c1-10(37)29-21-31-16-5-12(24)15(6-17(16)40-21)30-20-32-22(38)36(8-18-28-9-34(2)33-18)23(39)35(20)7-11-3-13(25)19(27)14(26)4-11/h3-6,9H,7-8H2,1-2H3,(H,29,31,37)(H,30,32,38).
What are the key properties of N-[5-chloro-6-[[1-[(3-chloro-4,5-difluorophenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]-1,3-benzothiazol-2-yl]acetamide?
N-[5-chloro-6-[[1-[(3-chloro-4,5-difluorophenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 608.42 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[[1-[(3-chloro-4,5-difluorophenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 177375215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).