N-cyclohexyl-2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetamide

C21H29N3O4S2 — CID 3241386

IUPACN-cyclohexyl-2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetamide
SMILESCOCCn1/c(=N/C(=O)CSCC(=O)NC2CCCCC2)sc2cc(OC)ccc21
InChIInChI=1S/C21H29N3O4S2/c1-27-11-10-24-17-9-8-16(28-2)12-18(17)30-21(24)23-20(26)14-29-13-19(25)22-15-6-4-3-5-7-15/h8-9,12,15H,3-7,10-11,13-14H2,1-2H3,(H,22,25)/b23-21-
InChIKeyMTJVIPIGIULACQ-LNVKXUELSA-N
MW451.61 g/mol
LogP2.97
Rot. Bonds9

About N-cyclohexyl-2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetamide

N-cyclohexyl-2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetamide (PubChem CID 3241386) has the molecular formula C21H29N3O4S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-cyclohexyl-2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetamide
PubChem CID3241386
Molecular FormulaC21H29N3O4S2
Molecular Weight451.61 g/mol
Exact Mass451.16
IUPAC NameN-cyclohexyl-2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetamide
SMILESCOCCn1/c(=N/C(=O)CSCC(=O)NC2CCCCC2)sc2cc(OC)ccc21
InChIInChI=1S/C21H29N3O4S2/c1-27-11-10-24-17-9-8-16(28-2)12-18(17)30-21(24)23-20(26)14-29-13-19(25)22-15-6-4-3-5-7-15/h8-9,12,15H,3-7,10-11,13-14H2,1-2H3,(H,22,25)/b23-21-
InChIKeyMTJVIPIGIULACQ-LNVKXUELSA-N
XLogP2.97
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-cyclohexyl-2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetamide (CID 3241386) is N-cyclohexyl-2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-cyclohexyl-2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetamide is COCCn1/c(=N/C(=O)CSCC(=O)NC2CCCCC2)sc2cc(OC)ccc21.
What is the InChIKey of N-cyclohexyl-2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetamide?
The InChIKey is MTJVIPIGIULACQ-LNVKXUELSA-N. The full InChI is InChI=1S/C21H29N3O4S2/c1-27-11-10-24-17-9-8-16(28-2)12-18(17)30-21(24)23-20(26)14-29-13-19(25)22-15-6-4-3-5-7-15/h8-9,12,15H,3-7,10-11,13-14H2,1-2H3,(H,22,25)/b23-21-.
What are the key properties of N-cyclohexyl-2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetamide?
N-cyclohexyl-2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetamide has a molecular weight of 451.61 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 3241386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).