methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate

C16H21N5O3S2 — CID 8564720

IUPACmethyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)NNC(=O)[C@H](C)Nc1nc2ccccc2s1
InChIInChI=1S/C16H21N5O3S2/c1-10(18-16-19-11-6-3-4-7-12(11)26-16)14(23)20-21-15(25)17-9-5-8-13(22)24-2/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,19)(H,20,23)(H2,17,21,25)/t10-/m0/s1
InChIKeyPCMROWWBGWABSI-JTQLQIEISA-N
MW395.51 g/mol
LogP1.55
Rot. Bonds7

About methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate

methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate (PubChem CID 8564720) has the molecular formula C16H21N5O3S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate
PubChem CID8564720
Molecular FormulaC16H21N5O3S2
Molecular Weight395.51 g/mol
Exact Mass395.11
IUPAC Namemethyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)NNC(=O)[C@H](C)Nc1nc2ccccc2s1
InChIInChI=1S/C16H21N5O3S2/c1-10(18-16-19-11-6-3-4-7-12(11)26-16)14(23)20-21-15(25)17-9-5-8-13(22)24-2/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,19)(H,20,23)(H2,17,21,25)/t10-/m0/s1
InChIKeyPCMROWWBGWABSI-JTQLQIEISA-N
XLogP1.55
TPSA104.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea
CID 8564604
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea
CID 8564684
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea
CID 8564743
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
(2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide
CID 40812478
methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate
CID 154801902
2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide
CID 17444124
N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide
CID 41248411
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide
CID 17099689
N-[(2S)-1-[2-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 41105726
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 35708598

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate?
The IUPAC name of methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate (CID 8564720) is methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate.
What is the SMILES notation for methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate?
The canonical SMILES for methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate is COC(=O)CCCNC(=S)NNC(=O)[C@H](C)Nc1nc2ccccc2s1.
What is the InChIKey of methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate?
The InChIKey is PCMROWWBGWABSI-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21N5O3S2/c1-10(18-16-19-11-6-3-4-7-12(11)26-16)14(23)20-21-15(25)17-9-5-8-13(22)24-2/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,19)(H,20,23)(H2,17,21,25)/t10-/m0/s1.
What are the key properties of methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate?
methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate has a molecular weight of 395.51 g/mol, XLogP of 1.55, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate is sourced from PubChem (CID 8564720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).