N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-2-carboxamide

C18H14ClN3O2S2 — CID 7152970

IUPACN-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cccc(Cl)c21
InChIInChI=1S/C18H14ClN3O2S2/c1-24-10-9-22-15-11(19)5-4-8-14(15)26-18(22)21-16(23)17-20-12-6-2-3-7-13(12)25-17/h2-8H,9-10H2,1H3/b21-18-
InChIKeyCWBDOQPQRZQZAN-UZYVYHOESA-N
MW403.92 g/mol
LogP4.35
Rot. Bonds4

About N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-2-carboxamide

N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-2-carboxamide (PubChem CID 7152970) has the molecular formula C18H14ClN3O2S2 and a molecular weight of 403.92 g/mol. Its IUPAC name is N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-2-carboxamide
PubChem CID7152970
Molecular FormulaC18H14ClN3O2S2
Molecular Weight403.92 g/mol
Exact Mass403.02
IUPAC NameN-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cccc(Cl)c21
InChIInChI=1S/C18H14ClN3O2S2/c1-24-10-9-22-15-11(19)5-4-8-14(15)26-18(22)21-16(23)17-20-12-6-2-3-7-13(12)25-17/h2-8H,9-10H2,1H3/b21-18-
InChIKeyCWBDOQPQRZQZAN-UZYVYHOESA-N
XLogP4.35
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-2-carboxamide (CID 7152970) is N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-2-carboxamide is COCCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cccc(Cl)c21.
What is the InChIKey of N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-2-carboxamide?
The InChIKey is CWBDOQPQRZQZAN-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14ClN3O2S2/c1-24-10-9-22-15-11(19)5-4-8-14(15)26-18(22)21-16(23)17-20-12-6-2-3-7-13(12)25-17/h2-8H,9-10H2,1H3/b21-18-.
What are the key properties of N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-2-carboxamide?
N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-2-carboxamide has a molecular weight of 403.92 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 7152970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).