6-[[[4-[(E)-N-methoxy-C-(4-methoxy-1,3-benzothiazol-2-yl)carbonimidoyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

C24H27N5O3S2 — CID 11998928

IUPAC6-[[[4-[(E)-N-methoxy-C-(4-methoxy-1,3-benzothiazol-2-yl)carbonimidoyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESCO/N=C(/c1nc2c(OC)cccc2s1)C1CCC(NCc2ccc3c(n2)NC(=O)CS3)CC1
InChIInChI=1S/C24H27N5O3S2/c1-31-17-4-3-5-18-22(17)28-24(34-18)21(29-32-2)14-6-8-15(9-7-14)25-12-16-10-11-19-23(26-16)27-20(30)13-33-19/h3-5,10-11,14-15,25H,6-9,12-13H2,1-2H3,(H,26,27,30)/b29-21+
InChIKeyRRGNSVBYKYVUFC-XHLNEMQHSA-N
MW497.65 g/mol
LogP4.44
Rot. Bonds7

About 6-[[[4-[(E)-N-methoxy-C-(4-methoxy-1,3-benzothiazol-2-yl)carbonimidoyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

6-[[[4-[(E)-N-methoxy-C-(4-methoxy-1,3-benzothiazol-2-yl)carbonimidoyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 11998928) has the molecular formula C24H27N5O3S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is 6-[[[4-[(E)-N-methoxy-C-(4-methoxy-1,3-benzothiazol-2-yl)carbonimidoyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

Compound Name6-[[[4-[(E)-N-methoxy-C-(4-methoxy-1,3-benzothiazol-2-yl)carbonimidoyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
PubChem CID11998928
Molecular FormulaC24H27N5O3S2
Molecular Weight497.65 g/mol
Exact Mass497.16
IUPAC Name6-[[[4-[(E)-N-methoxy-C-(4-methoxy-1,3-benzothiazol-2-yl)carbonimidoyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESCO/N=C(/c1nc2c(OC)cccc2s1)C1CCC(NCc2ccc3c(n2)NC(=O)CS3)CC1
InChIInChI=1S/C24H27N5O3S2/c1-31-17-4-3-5-18-22(17)28-24(34-18)21(29-32-2)14-6-8-15(9-7-14)25-12-16-10-11-19-23(26-16)27-20(30)13-33-19/h3-5,10-11,14-15,25H,6-9,12-13H2,1-2H3,(H,26,27,30)/b29-21+
InChIKeyRRGNSVBYKYVUFC-XHLNEMQHSA-N
XLogP4.44
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[[[4-[(E)-N-methoxy-C-(4-methoxy-1,3-benzothiazol-2-yl)carbonimidoyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[4-[(E)-N-methoxy-C-(4-methoxy-1,3-benzothiazol-2-yl)carbonimidoyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The IUPAC name of 6-[[[4-[(E)-N-methoxy-C-(4-methoxy-1,3-benzothiazol-2-yl)carbonimidoyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (CID 11998928) is 6-[[[4-[(E)-N-methoxy-C-(4-methoxy-1,3-benzothiazol-2-yl)carbonimidoyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.
What is the SMILES notation for 6-[[[4-[(E)-N-methoxy-C-(4-methoxy-1,3-benzothiazol-2-yl)carbonimidoyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The canonical SMILES for 6-[[[4-[(E)-N-methoxy-C-(4-methoxy-1,3-benzothiazol-2-yl)carbonimidoyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is CO/N=C(/c1nc2c(OC)cccc2s1)C1CCC(NCc2ccc3c(n2)NC(=O)CS3)CC1.
What is the InChIKey of 6-[[[4-[(E)-N-methoxy-C-(4-methoxy-1,3-benzothiazol-2-yl)carbonimidoyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The InChIKey is RRGNSVBYKYVUFC-XHLNEMQHSA-N. The full InChI is InChI=1S/C24H27N5O3S2/c1-31-17-4-3-5-18-22(17)28-24(34-18)21(29-32-2)14-6-8-15(9-7-14)25-12-16-10-11-19-23(26-16)27-20(30)13-33-19/h3-5,10-11,14-15,25H,6-9,12-13H2,1-2H3,(H,26,27,30)/b29-21+.
What are the key properties of 6-[[[4-[(E)-N-methoxy-C-(4-methoxy-1,3-benzothiazol-2-yl)carbonimidoyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
6-[[[4-[(E)-N-methoxy-C-(4-methoxy-1,3-benzothiazol-2-yl)carbonimidoyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 497.65 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[4-[(E)-N-methoxy-C-(4-methoxy-1,3-benzothiazol-2-yl)carbonimidoyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 11998928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).