methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate

C42H30N4O7S2 — CID 43942350

IUPACmethyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(Oc3ccc(C(=O)/N=c4/sc5c6ccccc6ccc5n4CC(=O)OC)cc3)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C42H30N4O7S2/c1-51-35(47)23-45-33-21-15-25-7-3-5-9-31(25)37(33)54-41(45)43-39(49)27-11-17-29(18-12-27)53-30-19-13-28(14-20-30)40(50)44-42-46(24-36(48)52-2)34-22-16-26-8-4-6-10-32(26)38(34)55-42/h3-22H,23-24H2,1-2H3/b43-41-,44-42+
InChIKeySQAYCMSEXZNCDZ-XAFSAMPKSA-N
MW766.86 g/mol
LogP7.65
Rot. Bonds8

About methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate

methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate (PubChem CID 43942350) has the molecular formula C42H30N4O7S2 and a molecular weight of 766.86 g/mol. Its IUPAC name is methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
PubChem CID43942350
Molecular FormulaC42H30N4O7S2
Molecular Weight766.86 g/mol
Exact Mass766.16
IUPAC Namemethyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(Oc3ccc(C(=O)/N=c4/sc5c6ccccc6ccc5n4CC(=O)OC)cc3)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C42H30N4O7S2/c1-51-35(47)23-45-33-21-15-25-7-3-5-9-31(25)37(33)54-41(45)43-39(49)27-11-17-29(18-12-27)53-30-19-13-28(14-20-30)40(50)44-42-46(24-36(48)52-2)34-22-16-26-8-4-6-10-32(26)38(34)55-42/h3-22H,23-24H2,1-2H3/b43-41-,44-42+
InChIKeySQAYCMSEXZNCDZ-XAFSAMPKSA-N
XLogP7.65
TPSA130.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.86
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204527
methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41205061
methyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41235017
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204039
N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenoxybenzamide
CID 4191270
ethyl 2-[2-(2-phenoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941889
4-tert-butyl-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 4191264
ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41203653
4-butoxy-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 43939080
ethyl 2-[2-(2-methoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 42387750
4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 43939041
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941823

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate (CID 43942350) is methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(Oc3ccc(C(=O)/N=c4/sc5c6ccccc6ccc5n4CC(=O)OC)cc3)cc2)sc2c3ccccc3ccc21.
What is the InChIKey of methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The InChIKey is SQAYCMSEXZNCDZ-XAFSAMPKSA-N. The full InChI is InChI=1S/C42H30N4O7S2/c1-51-35(47)23-45-33-21-15-25-7-3-5-9-31(25)37(33)54-41(45)43-39(49)27-11-17-29(18-12-27)53-30-19-13-28(14-20-30)40(50)44-42-46(24-36(48)52-2)34-22-16-26-8-4-6-10-32(26)38(34)55-42/h3-22H,23-24H2,1-2H3/b43-41-,44-42+.
What are the key properties of methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate has a molecular weight of 766.86 g/mol, XLogP of 7.65, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 43942350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).