[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

C19H17N5O5S2 — CID 16959167

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1csc(Sc2ccc(C(=O)OCC(=O)N(CCC#N)CCC#N)cc2[N+](=O)[O-])n1
InChIInChI=1S/C19H17N5O5S2/c1-13-12-30-19(22-13)31-16-5-4-14(10-15(16)24(27)28)18(26)29-11-17(25)23(8-2-6-20)9-3-7-21/h4-5,10,12H,2-3,8-9,11H2,1H3
InChIKeyXBCXUCYQJOTWIC-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.32
Rot. Bonds10

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 16959167) has the molecular formula C19H17N5O5S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
PubChem CID16959167
Molecular FormulaC19H17N5O5S2
Molecular Weight459.51 g/mol
Exact Mass459.07
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1csc(Sc2ccc(C(=O)OCC(=O)N(CCC#N)CCC#N)cc2[N+](=O)[O-])n1
InChIInChI=1S/C19H17N5O5S2/c1-13-12-30-19(22-13)31-16-5-4-14(10-15(16)24(27)28)18(26)29-11-17(25)23(8-2-6-20)9-3-7-21/h4-5,10,12H,2-3,8-9,11H2,1H3
InChIKeyXBCXUCYQJOTWIC-UHFFFAOYSA-N
XLogP3.32
TPSA150.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 35971968
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2413931
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 46795591
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 42985762
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2469578
ethyl 2,5-dimethyl-4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 2418000
(4-tert-butylphenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2426463
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 35971907
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 30974098
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 46610766
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 98406183
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 42979599

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (CID 16959167) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is Cc1csc(Sc2ccc(C(=O)OCC(=O)N(CCC#N)CCC#N)cc2[N+](=O)[O-])n1.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is XBCXUCYQJOTWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5S2/c1-13-12-30-19(22-13)31-16-5-4-14(10-15(16)24(27)28)18(26)29-11-17(25)23(8-2-6-20)9-3-7-21/h4-5,10,12H,2-3,8-9,11H2,1H3.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 459.51 g/mol, XLogP of 3.32, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 16959167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).