2,6-dichloro-N-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]benzamide

C18H13Cl2N3O2S — CID 11575019

IUPAC2,6-dichloro-N-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]benzamide
SMILESO=C(Nc1ccc2nc(NC(=O)C3CC3)sc2c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H13Cl2N3O2S/c19-11-2-1-3-12(20)15(11)17(25)21-10-6-7-13-14(8-10)26-18(22-13)23-16(24)9-4-5-9/h1-3,6-9H,4-5H2,(H,21,25)(H,22,23,24)
InChIKeyPNWPJPULFNXXLG-UHFFFAOYSA-N
MW406.29 g/mol
LogP5.20
Rot. Bonds4

About 2,6-dichloro-N-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]benzamide

2,6-dichloro-N-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]benzamide (PubChem CID 11575019) has the molecular formula C18H13Cl2N3O2S and a molecular weight of 406.29 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]benzamide
PubChem CID11575019
Molecular FormulaC18H13Cl2N3O2S
Molecular Weight406.29 g/mol
Exact Mass405.01
IUPAC Name2,6-dichloro-N-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]benzamide
SMILESO=C(Nc1ccc2nc(NC(=O)C3CC3)sc2c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H13Cl2N3O2S/c19-11-2-1-3-12(20)15(11)17(25)21-10-6-7-13-14(8-10)26-18(22-13)23-16(24)9-4-5-9/h1-3,6-9H,4-5H2,(H,21,25)(H,22,23,24)
InChIKeyPNWPJPULFNXXLG-UHFFFAOYSA-N
XLogP5.20
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.29
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]benzamide (CID 11575019) is 2,6-dichloro-N-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]benzamide is O=C(Nc1ccc2nc(NC(=O)C3CC3)sc2c1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is PNWPJPULFNXXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2S/c19-11-2-1-3-12(20)15(11)17(25)21-10-6-7-13-14(8-10)26-18(22-13)23-16(24)9-4-5-9/h1-3,6-9H,4-5H2,(H,21,25)(H,22,23,24).
What are the key properties of 2,6-dichloro-N-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]benzamide?
2,6-dichloro-N-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 406.29 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 11575019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).