(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

C21H14N6O5S2 — CID 4830525

IUPAC(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCn1cnnc1Sc1ccc(C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14N6O5S2/c1-25-11-22-24-21(25)34-17-7-6-12(8-15(17)27(30)31)19(29)32-10-13-9-18(28)26-14-4-2-3-5-16(14)33-20(26)23-13/h2-9,11H,10H2,1H3
InChIKeySVLGHTMAPZXTHR-UHFFFAOYSA-N
MW494.51 g/mol
LogP3.45
Rot. Bonds6

About (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 4830525) has the molecular formula C21H14N6O5S2 and a molecular weight of 494.51 g/mol. Its IUPAC name is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
PubChem CID4830525
Molecular FormulaC21H14N6O5S2
Molecular Weight494.51 g/mol
Exact Mass494.05
IUPAC Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCn1cnnc1Sc1ccc(C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14N6O5S2/c1-25-11-22-24-21(25)34-17-7-6-12(8-15(17)27(30)31)19(29)32-10-13-9-18(28)26-14-4-2-3-5-16(14)33-20(26)23-13/h2-9,11H,10H2,1H3
InChIKeySVLGHTMAPZXTHR-UHFFFAOYSA-N
XLogP3.45
TPSA134.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (CID 4830525) is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is Cn1cnnc1Sc1ccc(C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is SVLGHTMAPZXTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O5S2/c1-25-11-22-24-21(25)34-17-7-6-12(8-15(17)27(30)31)19(29)32-10-13-9-18(28)26-14-4-2-3-5-16(14)33-20(26)23-13/h2-9,11H,10H2,1H3.
What are the key properties of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 494.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 4830525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).